REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j5g_1_D DATA FIRST_RESID 5 DATA SEQUENCE QPEYFTKYEN LHFHRDENGI LEVRMHTNGS SLVFTGKTHR EFPDAFYDIS DATA SEQUENCE RDRDNRVVIL TGSGDAWMAE IDFPSLGDVT NPREWDKTYW EGKKVLQNLL DATA SEQUENCE DIEVPVISAV NGAALLHSEY ILTTDIILAS ENTVFQDMPH LNAGIVPGDG DATA SEQUENCE VHILWPLALG LYRGRYFLFT QEKLTAQQAY ELNVVHEVLP QSKLMERAWE DATA SEQUENCE IARTLAKQPT LNLRYTRVAL TQRLKRLVNE GIGYGLALEG ITATDLRNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.646 176.000 -0.590 0.000 1.003 5 Q CA 0.000 55.512 55.803 -0.486 0.000 1.022 5 Q CB 0.000 28.543 28.738 -0.325 0.000 1.108 6 P HA 0.068 nan 4.420 nan 0.000 0.269 6 P C 0.321 177.282 177.300 -0.564 0.000 1.215 6 P CA -0.012 62.675 63.100 -0.689 0.000 0.780 6 P CB 0.795 31.970 31.700 -0.875 0.000 0.898 7 E N 0.547 120.588 120.200 -0.265 0.000 2.110 7 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 7 E C 1.683 178.195 176.600 -0.146 0.000 0.988 7 E CA 1.490 57.795 56.400 -0.159 0.000 0.804 7 E CB -1.026 28.633 29.700 -0.068 0.000 0.745 7 E HN 0.689 nan 8.360 nan 0.000 0.458 8 Y N -1.288 118.944 120.300 -0.113 0.000 2.483 8 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 8 Y C 1.552 177.313 175.900 -0.231 0.000 1.143 8 Y CA 0.394 58.430 58.100 -0.106 0.000 1.289 8 Y CB -0.608 37.866 38.460 0.024 0.000 0.983 8 Y HN -0.112 nan 8.280 nan 0.000 0.556 9 F N 1.945 121.294 119.950 -1.002 0.000 2.250 9 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 9 F C 1.928 177.476 175.800 -0.420 0.000 1.077 9 F CA 1.277 58.655 58.000 -1.036 0.000 1.348 9 F CB -0.946 37.684 39.000 -0.617 0.000 1.040 9 F HN 0.327 nan 8.300 nan 0.000 0.509 10 T N -4.094 110.423 114.554 -0.062 0.000 3.266 10 T HA 0.164 4.514 4.350 -0.000 0.000 0.278 10 T C 1.319 176.000 174.700 -0.031 0.000 1.010 10 T CA -0.391 61.724 62.100 0.025 0.000 0.909 10 T CB 0.110 68.998 68.868 0.033 0.000 1.122 10 T HN 0.175 nan 8.240 nan 0.000 0.536 11 K N 0.572 120.888 120.400 -0.140 0.000 2.356 11 K HA 0.175 4.495 4.320 -0.000 0.000 0.195 11 K C -0.819 175.485 176.600 -0.494 0.000 1.037 11 K CA 0.068 56.123 56.287 -0.387 0.000 1.014 11 K CB 0.354 32.468 32.500 -0.642 0.000 0.815 11 K HN 0.479 nan 8.250 nan 0.000 0.507 12 Y N 1.391 121.780 120.300 0.149 0.000 2.338 12 Y HA 0.119 4.669 4.550 -0.000 0.000 0.328 12 Y C 0.654 176.653 175.900 0.166 0.000 0.965 12 Y CA -0.871 57.333 58.100 0.173 0.000 1.208 12 Y CB 1.618 40.233 38.460 0.257 0.000 1.132 12 Y HN 0.121 nan 8.280 nan 0.000 0.469 13 E N 0.145 120.464 120.200 0.199 0.000 2.338 13 E HA -0.176 4.173 4.350 -0.000 0.000 0.197 13 E C -0.064 176.538 176.600 0.003 0.000 1.007 13 E CA 1.493 57.967 56.400 0.123 0.000 0.849 13 E CB -0.121 29.614 29.700 0.059 0.000 0.774 13 E HN 0.706 nan 8.360 nan 0.000 0.506 14 N N 0.146 118.864 118.700 0.031 0.000 2.230 14 N HA 0.244 4.984 4.740 -0.000 0.000 0.202 14 N C -0.980 174.523 175.510 -0.010 0.000 1.119 14 N CA -0.038 52.925 53.050 -0.144 0.000 0.851 14 N CB 0.658 39.169 38.487 0.039 0.000 0.990 14 N HN 0.052 nan 8.380 nan 0.000 0.497 15 L N 0.410 121.739 121.223 0.175 0.000 2.404 15 L HA 0.353 4.693 4.340 -0.000 0.000 0.272 15 L C -0.945 176.115 176.870 0.317 0.000 0.980 15 L CA -0.932 53.986 54.840 0.129 0.000 0.836 15 L CB 1.502 43.510 42.059 -0.084 0.000 1.238 15 L HN 0.145 nan 8.230 nan 0.000 0.408 16 H N 2.820 121.991 119.070 0.169 0.000 2.502 16 H HA 0.551 5.107 4.556 -0.000 0.000 0.327 16 H C -1.481 173.808 175.328 -0.066 0.000 1.099 16 H CA -0.031 56.110 56.048 0.155 0.000 1.323 16 H CB 0.871 30.668 29.762 0.058 0.000 1.450 16 H HN 0.278 nan 8.280 nan 0.000 0.502 17 F N 3.535 123.060 119.950 -0.708 0.000 2.482 17 F HA 0.285 4.812 4.527 -0.000 0.000 0.331 17 F C -0.330 175.057 175.800 -0.689 0.000 1.115 17 F CA -0.696 56.867 58.000 -0.729 0.000 0.955 17 F CB 1.447 39.729 39.000 -1.196 0.000 1.136 17 F HN 0.656 nan 8.300 nan 0.000 0.452 18 H N 2.656 121.568 119.070 -0.263 0.000 2.934 18 H HA 0.518 5.074 4.556 -0.000 0.000 0.340 18 H C -1.388 174.038 175.328 0.162 0.000 1.008 18 H CA -0.769 55.287 56.048 0.014 0.000 1.317 18 H CB 1.238 31.101 29.762 0.167 0.000 1.670 18 H HN 0.682 nan 8.280 nan 0.000 0.516 19 R N 3.692 124.110 120.500 -0.136 0.000 2.561 19 R HA 0.248 4.588 4.340 -0.000 0.000 0.297 19 R C -0.831 175.473 176.300 0.006 0.000 0.969 19 R CA -0.821 55.335 56.100 0.093 0.000 0.879 19 R CB 0.967 31.445 30.300 0.297 0.000 1.178 19 R HN 0.845 nan 8.270 nan 0.000 0.445 20 D N 2.008 122.533 120.400 0.207 0.000 2.478 20 D HA -0.053 4.587 4.640 -0.000 0.000 0.269 20 D C 0.572 176.946 176.300 0.124 0.000 1.232 20 D CA -0.357 53.749 54.000 0.176 0.000 1.059 20 D CB 0.616 41.616 40.800 0.333 0.000 1.104 20 D HN 0.704 nan 8.370 nan 0.000 0.566 21 E N -0.842 119.418 120.200 0.100 0.000 2.418 21 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 21 E C 0.508 177.152 176.600 0.072 0.000 1.026 21 E CA 0.448 56.889 56.400 0.068 0.000 0.862 21 E CB -0.388 29.343 29.700 0.052 0.000 0.799 21 E HN 0.285 nan 8.360 nan 0.000 0.518 22 N N 0.707 119.468 118.700 0.101 0.000 2.336 22 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 22 N C 0.867 176.418 175.510 0.068 0.000 1.113 22 N CA 0.827 53.926 53.050 0.081 0.000 0.858 22 N CB 1.110 39.657 38.487 0.100 0.000 0.970 22 N HN 0.432 nan 8.380 nan 0.000 0.471 23 G N 1.433 110.284 108.800 0.084 0.000 2.143 23 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.248 23 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.248 23 G C 0.015 174.952 174.900 0.062 0.000 0.991 23 G CA -0.263 44.884 45.100 0.078 0.000 0.689 23 G HN 0.337 nan 8.290 nan 0.000 0.522 24 I N 0.642 121.249 120.570 0.061 0.000 2.379 24 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 24 I C 0.381 176.480 176.117 -0.030 0.000 1.063 24 I CA -0.637 60.619 61.300 -0.073 0.000 1.351 24 I CB 1.025 38.900 38.000 -0.208 0.000 1.410 24 I HN 0.127 nan 8.210 nan 0.000 0.505 25 L N 7.935 129.122 121.223 -0.060 0.000 2.287 25 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 25 L C -0.144 176.678 176.870 -0.079 0.000 1.022 25 L CA -0.027 54.820 54.840 0.012 0.000 0.814 25 L CB 1.310 43.413 42.059 0.073 0.000 1.217 25 L HN 0.550 nan 8.230 nan 0.000 0.420 26 E N 4.214 124.439 120.200 0.041 0.000 2.174 26 E HA 0.483 4.833 4.350 -0.000 0.000 0.282 26 E C -1.601 174.951 176.600 -0.081 0.000 0.992 26 E CA -0.676 55.745 56.400 0.034 0.000 0.803 26 E CB 1.359 31.263 29.700 0.340 0.000 1.090 26 E HN 0.543 nan 8.360 nan 0.000 0.396 27 V N 5.878 125.682 119.914 -0.183 0.000 2.378 27 V HA 0.392 4.512 4.120 -0.000 0.000 0.288 27 V C -0.090 175.887 176.094 -0.195 0.000 1.016 27 V CA -0.673 61.388 62.300 -0.397 0.000 0.840 27 V CB 1.332 32.852 31.823 -0.506 0.000 0.994 27 V HN 0.625 nan 8.190 nan 0.000 0.431 28 R N 5.201 125.625 120.500 -0.127 0.000 2.393 28 R HA 0.638 4.978 4.340 -0.000 0.000 0.315 28 R C -0.571 175.753 176.300 0.039 0.000 0.952 28 R CA -0.633 55.469 56.100 0.003 0.000 0.842 28 R CB 1.191 31.543 30.300 0.087 0.000 1.163 28 R HN 0.699 nan 8.270 nan 0.000 0.450 29 M N 4.635 124.225 119.600 -0.017 0.000 2.217 29 M HA 0.222 4.701 4.480 -0.000 0.000 0.354 29 M C -0.455 175.931 176.300 0.142 0.000 1.225 29 M CA 0.104 55.412 55.300 0.015 0.000 1.137 29 M CB 0.962 33.512 32.600 -0.083 0.000 1.576 29 M HN 0.761 nan 8.290 nan 0.000 0.461 30 H N -0.795 118.310 119.070 0.058 0.000 3.042 30 H HA 0.536 5.092 4.556 -0.000 0.000 0.346 30 H C -1.607 173.764 175.328 0.071 0.000 1.294 30 H CA -1.064 55.014 56.048 0.051 0.000 1.141 30 H CB 1.188 30.974 29.762 0.039 0.000 1.872 30 H HN 0.435 nan 8.280 nan 0.000 0.541 31 T N 2.829 117.405 114.554 0.037 0.000 2.893 31 T HA 0.203 4.553 4.350 -0.000 0.000 0.324 31 T C 0.055 174.828 174.700 0.121 0.000 1.082 31 T CA -0.581 61.512 62.100 -0.012 0.000 0.983 31 T CB -0.134 68.738 68.868 0.008 0.000 1.005 31 T HN 0.816 nan 8.240 nan 0.000 0.475 32 N N 2.507 121.304 118.700 0.162 0.000 2.708 32 N HA -0.245 4.495 4.740 -0.000 0.000 0.251 32 N C 1.171 176.813 175.510 0.221 0.000 1.017 32 N CA 1.736 54.913 53.050 0.213 0.000 0.742 32 N CB -1.112 37.435 38.487 0.100 0.000 0.943 32 N HN 1.187 nan 8.380 nan 0.000 0.539 33 G N -3.159 105.859 108.800 0.363 0.000 2.175 33 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.244 33 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.244 33 G C 0.252 175.198 174.900 0.076 0.000 0.982 33 G CA 0.441 45.587 45.100 0.076 0.000 0.641 33 G HN 0.628 nan 8.290 nan 0.000 0.527 34 S N -0.215 115.560 115.700 0.126 0.000 2.747 34 S HA 0.739 5.209 4.470 -0.000 0.000 0.300 34 S C 0.681 175.343 174.600 0.102 0.000 1.121 34 S CA 0.054 58.305 58.200 0.085 0.000 0.995 34 S CB 1.467 64.708 63.200 0.068 0.000 1.113 34 S HN 0.631 nan 8.310 nan 0.000 0.547 35 S N 1.334 117.079 115.700 0.075 0.000 2.558 35 S HA 0.031 4.501 4.470 -0.000 0.000 0.287 35 S C 0.025 174.667 174.600 0.071 0.000 1.321 35 S CA -0.321 57.922 58.200 0.071 0.000 1.048 35 S CB -0.138 63.100 63.200 0.063 0.000 0.844 35 S HN 0.485 nan 8.310 nan 0.000 0.512 36 L N 4.304 125.562 121.223 0.058 0.000 2.499 36 L HA 0.204 4.544 4.340 -0.000 0.000 0.273 36 L C -0.619 176.300 176.870 0.081 0.000 1.195 36 L CA 0.392 55.269 54.840 0.063 0.000 0.882 36 L CB 0.331 42.431 42.059 0.068 0.000 1.133 36 L HN 0.414 nan 8.230 nan 0.000 0.483 37 V N 6.905 126.859 119.914 0.067 0.000 2.333 37 V HA 0.197 4.317 4.120 -0.000 0.000 0.274 37 V C 0.025 176.171 176.094 0.087 0.000 1.028 37 V CA -0.504 61.846 62.300 0.084 0.000 0.851 37 V CB 0.600 32.452 31.823 0.049 0.000 1.000 37 V HN 0.598 nan 8.190 nan 0.000 0.456 38 F N 5.431 125.389 119.950 0.013 0.000 2.471 38 F HA 0.509 5.036 4.527 -0.000 0.000 0.353 38 F C 0.854 176.638 175.800 -0.026 0.000 1.113 38 F CA 0.439 58.433 58.000 -0.011 0.000 1.262 38 F CB 1.012 40.066 39.000 0.090 0.000 1.146 38 F HN 0.652 nan 8.300 nan 0.000 0.578 39 T N 1.104 115.271 114.554 -0.645 0.000 2.838 39 T HA 0.473 4.822 4.350 -0.000 0.000 0.292 39 T C 0.901 175.324 174.700 -0.463 0.000 1.113 39 T CA -0.395 61.480 62.100 -0.374 0.000 1.008 39 T CB 1.085 69.785 68.868 -0.281 0.000 1.259 39 T HN 0.615 nan 8.240 nan 0.000 0.520 40 G N 0.085 108.740 108.800 -0.241 0.000 2.442 40 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 40 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 40 G C 1.284 176.057 174.900 -0.211 0.000 1.141 40 G CA 1.236 46.223 45.100 -0.189 0.000 0.763 40 G HN 0.893 nan 8.290 nan 0.000 0.554 41 K N 0.401 120.654 120.400 -0.245 0.000 2.026 41 K HA -0.131 4.188 4.320 -0.000 0.000 0.208 41 K C 2.802 179.185 176.600 -0.362 0.000 1.048 41 K CA 1.978 58.131 56.287 -0.223 0.000 0.929 41 K CB -0.426 31.968 32.500 -0.176 0.000 0.713 41 K HN 0.426 nan 8.250 nan 0.000 0.439 42 T N -1.448 112.701 114.554 -0.674 0.000 2.821 42 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 42 T C 1.965 176.041 174.700 -1.039 0.000 1.046 42 T CA 1.152 62.525 62.100 -1.212 0.000 1.139 42 T CB -0.587 67.169 68.868 -1.854 0.000 0.871 42 T HN 0.321 nan 8.240 nan 0.000 0.454 43 H N 1.624 120.178 119.070 -0.860 0.000 2.387 43 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 43 H C 2.574 177.829 175.328 -0.123 0.000 1.099 43 H CA 1.785 57.666 56.048 -0.278 0.000 1.315 43 H CB -0.045 29.673 29.762 -0.073 0.000 1.380 43 H HN 0.452 nan 8.280 nan 0.000 0.513 44 R N 0.499 120.971 120.500 -0.047 0.000 2.100 44 R HA -0.040 4.299 4.340 -0.000 0.000 0.220 44 R C 1.974 178.286 176.300 0.021 0.000 1.091 44 R CA 1.046 57.164 56.100 0.030 0.000 0.986 44 R CB 0.192 30.507 30.300 0.025 0.000 0.888 44 R HN 0.364 nan 8.270 nan 0.000 0.444 45 E N -0.326 119.858 120.200 -0.025 0.000 2.122 45 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 45 E C 1.713 178.343 176.600 0.049 0.000 0.977 45 E CA 0.458 56.923 56.400 0.109 0.000 0.820 45 E CB 0.011 29.841 29.700 0.217 0.000 0.770 45 E HN 0.222 nan 8.360 nan 0.000 0.462 46 F N 1.240 120.989 119.950 -0.335 0.000 2.120 46 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 46 F C -0.653 174.714 175.800 -0.721 0.000 1.095 46 F CA 0.543 58.127 58.000 -0.692 0.000 1.249 46 F CB -2.026 36.639 39.000 -0.558 0.000 0.995 46 F HN 0.083 nan 8.300 nan 0.000 0.480 47 P HA -0.129 nan 4.420 nan 0.000 0.216 47 P C 1.218 178.518 177.300 -0.001 0.000 1.150 47 P CA 1.638 64.723 63.100 -0.026 0.000 0.837 47 P CB -0.023 31.671 31.700 -0.010 0.000 0.786 48 D N -0.556 119.846 120.400 0.004 0.000 2.144 48 D HA -0.060 4.579 4.640 -0.000 0.000 0.200 48 D C 2.055 178.359 176.300 0.006 0.000 0.978 48 D CA 1.360 55.414 54.000 0.091 0.000 0.833 48 D CB -0.606 40.321 40.800 0.212 0.000 0.961 48 D HN 0.061 nan 8.370 nan 0.000 0.470 49 A N 0.586 123.147 122.820 -0.431 0.000 1.877 49 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 49 A C 1.919 179.357 177.584 -0.243 0.000 1.186 49 A CA 1.002 52.615 52.037 -0.706 0.000 0.620 49 A CB -0.872 17.330 19.000 -1.329 0.000 0.822 49 A HN 0.106 nan 8.150 nan 0.000 0.443 50 F N -1.771 118.077 119.950 -0.169 0.000 2.186 50 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 50 F C 2.144 177.890 175.800 -0.091 0.000 1.090 50 F CA 0.558 58.470 58.000 -0.146 0.000 1.307 50 F CB -1.324 37.561 39.000 -0.192 0.000 1.019 50 F HN 0.403 nan 8.300 nan 0.000 0.489 51 Y N 1.148 121.471 120.300 0.039 0.000 2.181 51 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 51 Y C 2.206 178.059 175.900 -0.078 0.000 1.146 51 Y CA 1.767 59.860 58.100 -0.011 0.000 1.164 51 Y CB -0.289 38.167 38.460 -0.006 0.000 0.982 51 Y HN -0.064 nan 8.280 nan 0.000 0.515 52 D N 0.104 120.542 120.400 0.064 0.000 2.117 52 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 52 D C 2.249 178.252 176.300 -0.495 0.000 0.982 52 D CA 1.609 55.449 54.000 -0.267 0.000 0.828 52 D CB -0.344 40.197 40.800 -0.431 0.000 0.967 52 D HN 0.425 nan 8.370 nan 0.000 0.464 53 I N 1.142 121.576 120.570 -0.228 0.000 2.163 53 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 53 I C 2.476 178.564 176.117 -0.047 0.000 1.085 53 I CA 1.456 62.751 61.300 -0.009 0.000 1.347 53 I CB -0.285 37.814 38.000 0.166 0.000 1.044 53 I HN 0.018 nan 8.210 nan 0.000 0.408 54 S N 0.627 116.257 115.700 -0.115 0.000 2.423 54 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 54 S C 2.138 176.633 174.600 -0.174 0.000 1.014 54 S CA 0.743 58.844 58.200 -0.165 0.000 0.965 54 S CB -0.415 62.620 63.200 -0.275 0.000 0.785 54 S HN 0.407 nan 8.310 nan 0.000 0.495 55 R N 1.352 121.742 120.500 -0.183 0.000 2.115 55 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 55 R C -0.136 176.145 176.300 -0.032 0.000 1.100 55 R CA 1.138 57.176 56.100 -0.103 0.000 0.980 55 R CB -0.349 29.937 30.300 -0.023 0.000 0.875 55 R HN 0.385 nan 8.270 nan 0.000 0.445 56 D N 0.732 121.126 120.400 -0.011 0.000 2.352 56 D HA 0.030 4.670 4.640 -0.000 0.000 0.245 56 D C 0.344 176.685 176.300 0.069 0.000 1.224 56 D CA -0.013 54.033 54.000 0.078 0.000 0.879 56 D CB 0.787 41.723 40.800 0.227 0.000 1.057 56 D HN 0.096 nan 8.370 nan 0.000 0.491 57 R N 2.408 122.933 120.500 0.042 0.000 2.328 57 R HA -0.038 4.302 4.340 -0.000 0.000 0.207 57 R C 0.477 176.797 176.300 0.033 0.000 1.056 57 R CA 0.481 56.595 56.100 0.023 0.000 1.016 57 R CB 0.321 30.625 30.300 0.006 0.000 0.872 57 R HN 0.413 nan 8.270 nan 0.000 0.471 58 D N 0.556 120.992 120.400 0.061 0.000 2.347 58 D HA -0.032 4.608 4.640 -0.000 0.000 0.215 58 D C -0.087 176.267 176.300 0.091 0.000 0.976 58 D CA 0.626 54.664 54.000 0.064 0.000 0.884 58 D CB -0.022 40.813 40.800 0.059 0.000 0.915 58 D HN 0.084 nan 8.370 nan 0.000 0.526 59 N N 1.069 119.837 118.700 0.113 0.000 2.411 59 N HA 0.120 4.860 4.740 -0.000 0.000 0.259 59 N C 1.072 176.607 175.510 0.042 0.000 1.103 59 N CA 0.112 53.227 53.050 0.108 0.000 0.954 59 N CB 1.220 39.793 38.487 0.142 0.000 1.085 59 N HN 0.150 nan 8.380 nan 0.000 0.485 60 R N 0.655 121.168 120.500 0.022 0.000 2.287 60 R HA 0.276 4.615 4.340 -0.000 0.000 0.197 60 R C -0.182 176.099 176.300 -0.032 0.000 0.900 60 R CA 0.288 56.383 56.100 -0.009 0.000 1.052 60 R CB 0.801 31.098 30.300 -0.004 0.000 1.117 60 R HN 0.217 nan 8.270 nan 0.000 0.568 61 V N 1.030 120.916 119.914 -0.046 0.000 2.888 61 V HA 0.353 4.473 4.120 -0.000 0.000 0.309 61 V C -0.803 175.227 176.094 -0.107 0.000 1.114 61 V CA -0.939 61.310 62.300 -0.085 0.000 0.940 61 V CB 2.758 34.511 31.823 -0.116 0.000 1.021 61 V HN -0.241 nan 8.190 nan 0.000 0.426 62 V N 4.682 124.528 119.914 -0.112 0.000 2.555 62 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 62 V C -0.491 175.509 176.094 -0.156 0.000 1.038 62 V CA -0.472 61.756 62.300 -0.120 0.000 0.887 62 V CB 1.983 33.757 31.823 -0.081 0.000 0.991 62 V HN 0.701 nan 8.190 nan 0.000 0.434 63 I N 5.282 125.739 120.570 -0.189 0.000 2.362 63 I HA 0.423 4.592 4.170 -0.000 0.000 0.289 63 I C -0.841 175.228 176.117 -0.080 0.000 0.994 63 I CA -0.580 60.622 61.300 -0.162 0.000 1.158 63 I CB 1.680 39.516 38.000 -0.272 0.000 1.315 63 I HN 0.378 nan 8.210 nan 0.000 0.451 64 L N 6.873 128.087 121.223 -0.014 0.000 2.296 64 L HA 0.711 5.051 4.340 -0.000 0.000 0.286 64 L C -0.261 176.716 176.870 0.180 0.000 1.023 64 L CA 0.508 55.379 54.840 0.051 0.000 0.812 64 L CB 1.652 43.753 42.059 0.069 0.000 1.223 64 L HN 0.661 nan 8.230 nan 0.000 0.421 65 T N 2.322 116.971 114.554 0.158 0.000 2.787 65 T HA 0.817 5.167 4.350 -0.000 0.000 0.297 65 T C -0.373 174.371 174.700 0.074 0.000 1.221 65 T CA -0.012 62.230 62.100 0.237 0.000 1.006 65 T CB 1.255 70.231 68.868 0.179 0.000 1.328 65 T HN 0.830 nan 8.240 nan 0.000 0.509 66 G N 0.485 109.332 108.800 0.078 0.000 2.938 66 G HA2 0.655 4.615 3.960 -0.000 0.000 0.258 66 G HA3 0.655 4.615 3.960 -0.000 0.000 0.258 66 G C -1.017 173.913 174.900 0.051 0.000 1.356 66 G CA -0.499 44.567 45.100 -0.056 0.000 1.052 66 G HN 0.758 nan 8.290 nan 0.000 0.550 67 S N -1.519 114.211 115.700 0.049 0.000 2.566 67 S HA 0.758 5.228 4.470 -0.000 0.000 0.298 67 S C 0.633 175.268 174.600 0.058 0.000 1.083 67 S CA 0.386 58.620 58.200 0.058 0.000 0.978 67 S CB 1.294 64.540 63.200 0.077 0.000 1.073 67 S HN 2.023 nan 8.310 nan 0.000 0.491 68 G N 2.333 111.159 108.800 0.044 0.000 2.547 68 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.271 68 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.271 68 G C -0.350 174.581 174.900 0.052 0.000 1.209 68 G CA 0.423 45.548 45.100 0.041 0.000 0.959 68 G HN 0.664 nan 8.290 nan 0.000 0.563 69 D N 1.783 122.213 120.400 0.050 0.000 2.349 69 D HA 0.505 5.145 4.640 -0.000 0.000 0.214 69 D C 0.965 177.303 176.300 0.063 0.000 1.063 69 D CA 1.217 55.247 54.000 0.049 0.000 0.847 69 D CB 0.458 41.279 40.800 0.036 0.000 0.933 69 D HN 0.953 nan 8.370 nan 0.000 0.513 70 A N -0.448 122.422 122.820 0.084 0.000 2.449 70 A HA 0.396 4.716 4.320 -0.000 0.000 0.302 70 A C -0.172 177.516 177.584 0.174 0.000 1.048 70 A CA -0.852 51.255 52.037 0.116 0.000 0.708 70 A CB 0.995 20.053 19.000 0.096 0.000 1.274 70 A HN 0.116 nan 8.150 nan 0.000 0.410 71 W N 2.614 123.930 121.300 0.026 0.000 2.452 71 W HA 0.330 4.990 4.660 0.000 0.000 0.313 71 W C 0.509 177.090 176.519 0.104 0.000 1.176 71 W CA 1.412 58.793 57.345 0.060 0.000 1.350 71 W CB 0.170 29.649 29.460 0.033 0.000 1.148 71 W HN 0.472 nan 8.180 nan 0.000 0.498 72 M N -0.222 119.582 119.600 0.340 0.000 2.272 72 M HA 0.336 4.816 4.480 -0.000 0.000 0.240 72 M C -0.739 175.684 176.300 0.205 0.000 0.991 72 M CA 0.055 55.449 55.300 0.157 0.000 1.008 72 M CB 1.556 34.180 32.600 0.040 0.000 2.221 72 M HN 0.022 nan 8.290 nan 0.000 0.469 73 A N 3.561 126.460 122.820 0.133 0.000 2.600 73 A HA 0.455 4.775 4.320 -0.000 0.000 0.252 73 A C -0.193 177.438 177.584 0.079 0.000 1.200 73 A CA -0.044 52.053 52.037 0.099 0.000 0.981 73 A CB 0.595 19.643 19.000 0.081 0.000 1.207 73 A HN 0.709 nan 8.150 nan 0.000 0.577 74 E N -0.632 119.626 120.200 0.097 0.000 2.317 74 E HA 0.674 5.023 4.350 -0.000 0.000 0.270 74 E C -1.668 175.018 176.600 0.143 0.000 0.885 74 E CA -0.535 55.923 56.400 0.097 0.000 0.760 74 E CB 2.723 32.473 29.700 0.083 0.000 1.227 74 E HN 0.327 nan 8.360 nan 0.000 0.434 75 I N 1.201 121.858 120.570 0.144 0.000 2.722 75 I HA 0.236 4.406 4.170 -0.000 0.000 0.295 75 I C -1.568 174.652 176.117 0.172 0.000 1.161 75 I CA -0.628 60.797 61.300 0.208 0.000 1.032 75 I CB 1.890 40.034 38.000 0.239 0.000 1.244 75 I HN 0.421 nan 8.210 nan 0.000 0.421 76 D N 6.386 126.877 120.400 0.152 0.000 2.500 76 D HA 0.075 4.715 4.640 -0.000 0.000 0.219 76 D C 0.572 176.960 176.300 0.147 0.000 1.137 76 D CA -0.068 54.002 54.000 0.116 0.000 0.946 76 D CB 0.337 41.167 40.800 0.049 0.000 1.022 76 D HN 0.507 nan 8.370 nan 0.000 0.518 77 F N 4.268 124.252 119.950 0.056 0.000 2.134 77 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 77 F C -0.937 174.895 175.800 0.053 0.000 1.097 77 F CA 0.909 58.946 58.000 0.062 0.000 1.264 77 F CB -0.616 38.412 39.000 0.045 0.000 1.001 77 F HN 0.341 nan 8.300 nan 0.000 0.479 78 P HA -0.202 nan 4.420 nan 0.000 0.217 78 P C 1.788 179.080 177.300 -0.014 0.000 1.148 78 P CA 2.197 65.350 63.100 0.088 0.000 0.828 78 P CB -0.373 31.385 31.700 0.098 0.000 0.783 79 S N -1.144 114.542 115.700 -0.023 0.000 2.507 79 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 79 S C 1.733 176.269 174.600 -0.106 0.000 0.988 79 S CA 0.619 58.785 58.200 -0.057 0.000 0.944 79 S CB -1.493 61.673 63.200 -0.057 0.000 0.762 79 S HN 0.102 nan 8.310 nan 0.000 0.526 80 L N 1.233 122.357 121.223 -0.166 0.000 2.456 80 L HA 0.214 4.554 4.340 -0.000 0.000 0.224 80 L C 1.555 178.323 176.870 -0.170 0.000 1.148 80 L CA 0.447 55.156 54.840 -0.220 0.000 0.825 80 L CB -1.340 40.487 42.059 -0.385 0.000 0.937 80 L HN 0.701 nan 8.230 nan 0.000 0.450 81 G N 0.168 108.898 108.800 -0.116 0.000 2.661 81 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.685 81 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.685 81 G C -0.828 174.057 174.900 -0.024 0.000 1.298 81 G CA -0.440 44.627 45.100 -0.056 0.000 0.855 81 G HN 0.145 nan 8.290 nan 0.000 0.560 82 D N 0.480 120.894 120.400 0.023 0.000 2.416 82 D HA 0.322 4.962 4.640 -0.000 0.000 0.240 82 D C 2.019 178.384 176.300 0.108 0.000 1.250 82 D CA 0.483 54.520 54.000 0.061 0.000 0.967 82 D CB 0.521 41.355 40.800 0.057 0.000 1.059 82 D HN 1.220 nan 8.370 nan 0.000 0.512 83 V N 1.905 121.902 119.914 0.137 0.000 2.867 83 V HA -0.165 3.954 4.120 -0.000 0.000 0.260 83 V C 1.929 178.138 176.094 0.193 0.000 1.099 83 V CA 1.942 64.407 62.300 0.275 0.000 1.122 83 V CB -1.474 30.532 31.823 0.306 0.000 0.708 83 V HN 0.611 nan 8.190 nan 0.000 0.490 84 T N -2.010 112.616 114.554 0.119 0.000 3.085 84 T HA 0.016 4.366 4.350 -0.000 0.000 0.263 84 T C 0.855 175.592 174.700 0.060 0.000 1.127 84 T CA 0.650 62.786 62.100 0.061 0.000 1.103 84 T CB -0.673 68.227 68.868 0.053 0.000 0.921 84 T HN 0.538 nan 8.240 nan 0.000 0.510 85 N N 2.451 121.207 118.700 0.094 0.000 2.437 85 N HA 0.289 5.029 4.740 -0.000 0.000 0.259 85 N C -1.848 173.738 175.510 0.128 0.000 0.983 85 N CA -2.699 50.401 53.050 0.085 0.000 0.937 85 N CB 2.084 40.614 38.487 0.072 0.000 1.122 85 N HN -0.037 nan 8.380 nan 0.000 0.499 86 P HA -0.114 nan 4.420 nan 0.000 0.221 86 P C 0.705 178.095 177.300 0.150 0.000 1.145 86 P CA 1.082 64.271 63.100 0.148 0.000 0.795 86 P CB 0.469 32.215 31.700 0.078 0.000 0.775 87 R N -0.254 120.305 120.500 0.098 0.000 2.148 87 R HA -0.060 4.280 4.340 -0.000 0.000 0.227 87 R C 2.141 178.486 176.300 0.075 0.000 1.103 87 R CA 0.867 57.010 56.100 0.073 0.000 0.983 87 R CB -0.235 30.091 30.300 0.044 0.000 0.874 87 R HN 0.250 nan 8.270 nan 0.000 0.451 88 E N -0.077 120.182 120.200 0.099 0.000 2.102 88 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 88 E C 1.619 178.286 176.600 0.111 0.000 0.971 88 E CA 0.420 56.870 56.400 0.082 0.000 0.821 88 E CB -0.291 29.454 29.700 0.075 0.000 0.777 88 E HN 0.442 nan 8.360 nan 0.000 0.460 89 W N 2.687 124.006 121.300 0.032 0.000 2.350 89 W HA -0.224 4.435 4.660 -0.000 0.000 0.289 89 W C 1.227 177.823 176.519 0.128 0.000 1.215 89 W CA 1.827 59.207 57.345 0.059 0.000 1.236 89 W CB -0.001 29.490 29.460 0.050 0.000 1.130 89 W HN 0.083 nan 8.180 nan 0.000 0.541 90 D N 0.455 120.935 120.400 0.134 0.000 2.178 90 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 90 D C 1.995 178.376 176.300 0.135 0.000 0.980 90 D CA 1.704 55.789 54.000 0.142 0.000 0.842 90 D CB -0.038 40.841 40.800 0.132 0.000 0.948 90 D HN 0.130 nan 8.370 nan 0.000 0.472 91 K N -0.806 119.612 120.400 0.030 0.000 2.057 91 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 91 K C 2.150 178.773 176.600 0.038 0.000 1.050 91 K CA 1.547 57.862 56.287 0.047 0.000 0.935 91 K CB -0.191 32.305 32.500 -0.007 0.000 0.715 91 K HN 0.103 nan 8.250 nan 0.000 0.439 92 T N 0.649 115.057 114.554 -0.243 0.000 2.746 92 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 92 T C 1.593 176.139 174.700 -0.256 0.000 1.039 92 T CA 1.399 63.219 62.100 -0.467 0.000 1.142 92 T CB -0.445 67.712 68.868 -1.185 0.000 0.866 92 T HN 0.295 nan 8.240 nan 0.000 0.444 93 Y N 0.271 120.274 120.300 -0.494 0.000 2.097 93 Y HA -0.229 4.321 4.550 -0.000 0.000 0.282 93 Y C 2.341 178.297 175.900 0.094 0.000 1.152 93 Y CA 1.384 59.415 58.100 -0.115 0.000 1.136 93 Y CB -0.613 37.850 38.460 0.006 0.000 0.975 93 Y HN 0.307 nan 8.280 nan 0.000 0.498 94 W N 1.639 122.902 121.300 -0.061 0.000 2.358 94 W HA -0.171 4.489 4.660 -0.000 0.000 0.303 94 W C 2.134 178.596 176.519 -0.094 0.000 1.208 94 W CA 2.453 59.728 57.345 -0.117 0.000 1.274 94 W CB -0.223 29.258 29.460 0.036 0.000 1.138 94 W HN 0.207 nan 8.180 nan 0.000 0.515 95 E N -0.859 119.495 120.200 0.256 0.000 2.150 95 E HA -0.113 4.236 4.350 -0.000 0.000 0.193 95 E C 2.395 178.945 176.600 -0.083 0.000 0.985 95 E CA 1.135 57.600 56.400 0.108 0.000 0.814 95 E CB -0.689 29.177 29.700 0.276 0.000 0.752 95 E HN 0.421 nan 8.360 nan 0.000 0.466 96 G N 1.363 110.181 108.800 0.030 0.000 2.421 96 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 96 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 96 G C 1.404 176.265 174.900 -0.066 0.000 1.143 96 G CA 0.349 45.477 45.100 0.047 0.000 0.784 96 G HN 0.085 nan 8.290 nan 0.000 0.541 97 K N 0.278 120.537 120.400 -0.234 0.000 2.025 97 K HA -0.001 4.318 4.320 -0.000 0.000 0.207 97 K C 2.524 178.957 176.600 -0.278 0.000 1.049 97 K CA 0.844 56.967 56.287 -0.273 0.000 0.933 97 K CB -0.081 32.165 32.500 -0.425 0.000 0.714 97 K HN -0.010 nan 8.250 nan 0.000 0.438 98 K N 1.034 121.176 120.400 -0.430 0.000 2.097 98 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 98 K C 2.171 178.675 176.600 -0.161 0.000 1.049 98 K CA 0.743 56.799 56.287 -0.385 0.000 0.933 98 K CB -0.687 31.436 32.500 -0.628 0.000 0.717 98 K HN 0.021 nan 8.250 nan 0.000 0.442 99 V N 1.537 121.388 119.914 -0.105 0.000 2.343 99 V HA -0.203 3.916 4.120 -0.000 0.000 0.247 99 V C 2.168 178.269 176.094 0.011 0.000 1.051 99 V CA 1.442 63.756 62.300 0.022 0.000 1.036 99 V CB -0.159 31.695 31.823 0.050 0.000 0.654 99 V HN 0.206 nan 8.190 nan 0.000 0.451 100 L N -0.640 120.576 121.223 -0.011 0.000 2.109 100 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 100 L C 2.591 179.416 176.870 -0.075 0.000 1.086 100 L CA 1.863 56.682 54.840 -0.035 0.000 0.760 100 L CB -0.651 41.415 42.059 0.011 0.000 0.910 100 L HN 0.419 nan 8.230 nan 0.000 0.437 101 Q N 0.508 120.263 119.800 -0.076 0.000 2.061 101 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 101 Q C 1.915 177.873 176.000 -0.071 0.000 0.984 101 Q CA 1.898 57.654 55.803 -0.077 0.000 0.846 101 Q CB 0.130 28.815 28.738 -0.089 0.000 0.902 101 Q HN 0.462 nan 8.270 nan 0.000 0.421 102 N N 0.239 118.916 118.700 -0.038 0.000 2.216 102 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 102 N C 1.574 177.036 175.510 -0.081 0.000 1.017 102 N CA 0.644 53.690 53.050 -0.006 0.000 0.861 102 N CB -0.296 38.270 38.487 0.132 0.000 0.986 102 N HN 0.206 nan 8.380 nan 0.000 0.428 103 L N 0.947 122.070 121.223 -0.167 0.000 2.056 103 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 103 L C 1.865 178.562 176.870 -0.289 0.000 1.078 103 L CA 1.279 55.861 54.840 -0.431 0.000 0.749 103 L CB -0.643 40.996 42.059 -0.699 0.000 0.901 103 L HN 0.088 nan 8.230 nan 0.000 0.433 104 L N -0.712 120.392 121.223 -0.198 0.000 2.141 104 L HA -0.169 4.170 4.340 -0.000 0.000 0.209 104 L C 1.561 178.350 176.870 -0.135 0.000 1.094 104 L CA 0.944 55.693 54.840 -0.152 0.000 0.763 104 L CB -0.523 41.467 42.059 -0.116 0.000 0.908 104 L HN 0.235 nan 8.230 nan 0.000 0.437 105 D N -0.110 120.209 120.400 -0.136 0.000 2.363 105 D HA 0.099 4.739 4.640 -0.000 0.000 0.226 105 D C 0.725 176.935 176.300 -0.151 0.000 1.020 105 D CA 0.292 54.210 54.000 -0.136 0.000 0.892 105 D CB -0.046 40.664 40.800 -0.149 0.000 0.900 105 D HN 0.196 nan 8.370 nan 0.000 0.531 106 I N 1.124 121.602 120.570 -0.153 0.000 2.741 106 I HA -0.113 4.057 4.170 -0.000 0.000 0.288 106 I C 1.206 177.264 176.117 -0.098 0.000 1.192 106 I CA 0.515 61.738 61.300 -0.128 0.000 1.426 106 I CB 0.548 38.465 38.000 -0.138 0.000 1.367 106 I HN -0.188 nan 8.210 nan 0.000 0.563 107 E N 6.353 126.508 120.200 -0.075 0.000 2.411 107 E HA 0.202 4.552 4.350 -0.000 0.000 0.204 107 E C -0.754 175.826 176.600 -0.033 0.000 1.059 107 E CA -0.211 56.164 56.400 -0.043 0.000 1.112 107 E CB 0.317 30.002 29.700 -0.025 0.000 1.168 107 E HN 0.485 nan 8.360 nan 0.000 0.445 108 V N -3.676 116.210 119.914 -0.047 0.000 3.159 108 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 108 V C -2.787 173.272 176.094 -0.058 0.000 1.190 108 V CA -3.089 59.183 62.300 -0.047 0.000 1.037 108 V CB 1.576 33.373 31.823 -0.044 0.000 1.060 108 V HN -0.119 nan 8.190 nan 0.000 0.437 109 P HA 0.290 nan 4.420 nan 0.000 0.266 109 P C -0.758 176.495 177.300 -0.078 0.000 1.195 109 P CA 0.149 63.210 63.100 -0.065 0.000 0.768 109 P CB 0.672 32.336 31.700 -0.059 0.000 0.838 110 V N 5.105 124.970 119.914 -0.082 0.000 2.448 110 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 110 V C 0.327 176.377 176.094 -0.073 0.000 1.025 110 V CA -0.494 61.751 62.300 -0.091 0.000 0.859 110 V CB 1.444 33.199 31.823 -0.113 0.000 0.988 110 V HN 0.371 nan 8.190 nan 0.000 0.431 111 I N 3.088 123.613 120.570 -0.075 0.000 2.336 111 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 111 I C 0.420 176.523 176.117 -0.023 0.000 0.991 111 I CA 0.049 61.320 61.300 -0.048 0.000 1.227 111 I CB 1.772 39.729 38.000 -0.073 0.000 1.366 111 I HN 0.518 nan 8.210 nan 0.000 0.466 112 S N 4.898 120.599 115.700 0.001 0.000 2.513 112 S HA 0.572 5.042 4.470 -0.000 0.000 0.276 112 S C 0.085 174.716 174.600 0.051 0.000 1.254 112 S CA -0.605 57.618 58.200 0.038 0.000 1.053 112 S CB 1.258 64.454 63.200 -0.006 0.000 0.958 112 S HN 0.691 nan 8.310 nan 0.000 0.491 113 A N 3.824 126.708 122.820 0.106 0.000 2.394 113 A HA 0.542 4.862 4.320 -0.000 0.000 0.333 113 A C -0.367 177.321 177.584 0.172 0.000 1.397 113 A CA -0.621 51.484 52.037 0.114 0.000 0.884 113 A CB 0.129 19.199 19.000 0.118 0.000 1.147 113 A HN 0.615 nan 8.150 nan 0.000 0.505 114 V N 3.374 123.338 119.914 0.083 0.000 2.389 114 V HA 0.061 4.181 4.120 -0.000 0.000 0.264 114 V C 0.941 177.090 176.094 0.093 0.000 1.049 114 V CA 0.238 62.555 62.300 0.027 0.000 0.932 114 V CB 0.100 31.813 31.823 -0.182 0.000 1.011 114 V HN 1.005 nan 8.190 nan 0.000 0.475 115 N N 3.470 122.299 118.700 0.216 0.000 2.276 115 N HA 0.481 5.221 4.740 -0.000 0.000 0.212 115 N C 0.472 176.046 175.510 0.107 0.000 1.127 115 N CA 0.314 53.452 53.050 0.147 0.000 0.834 115 N CB 0.798 39.382 38.487 0.161 0.000 1.014 115 N HN 0.797 nan 8.380 nan 0.000 0.491 116 G N -0.575 108.269 108.800 0.073 0.000 2.332 116 G HA2 0.364 4.324 3.960 -0.000 0.000 0.265 116 G HA3 0.364 4.324 3.960 -0.000 0.000 0.265 116 G C -1.449 173.448 174.900 -0.006 0.000 1.329 116 G CA -0.594 44.523 45.100 0.029 0.000 0.949 116 G HN 0.435 nan 8.290 nan 0.000 0.476 117 A N -0.499 122.325 122.820 0.006 0.000 2.567 117 A HA 0.574 4.894 4.320 -0.000 0.000 0.240 117 A C 0.791 178.416 177.584 0.069 0.000 1.053 117 A CA 1.537 53.564 52.037 -0.017 0.000 0.755 117 A CB -0.130 18.881 19.000 0.018 0.000 0.978 117 A HN 2.407 nan 8.150 nan 0.000 0.507 118 A N 3.356 126.154 122.820 -0.037 0.000 2.664 118 A HA 0.565 4.885 4.320 -0.000 0.000 0.338 118 A C 0.331 178.005 177.584 0.151 0.000 1.280 118 A CA -0.456 51.663 52.037 0.136 0.000 0.809 118 A CB -0.015 18.876 19.000 -0.182 0.000 1.114 118 A HN 0.836 nan 8.150 nan 0.000 0.479 119 L N 1.815 123.133 121.223 0.159 0.000 2.616 119 L HA 0.356 4.696 4.340 -0.000 0.000 0.229 119 L C 0.058 176.962 176.870 0.056 0.000 1.110 119 L CA 0.376 55.265 54.840 0.082 0.000 0.884 119 L CB -0.274 41.806 42.059 0.035 0.000 1.115 119 L HN 0.737 nan 8.230 nan 0.000 0.481 120 L N -6.191 115.090 121.223 0.097 0.000 2.540 120 L HA 0.585 4.925 4.340 -0.000 0.000 0.256 120 L C -0.066 176.829 176.870 0.042 0.000 1.001 120 L CA -0.911 53.891 54.840 -0.063 0.000 0.843 120 L CB 1.230 43.152 42.059 -0.227 0.000 1.436 120 L HN -0.035 nan 8.230 nan 0.000 0.410 121 H N -0.146 118.914 119.070 -0.016 0.000 2.884 121 H HA -0.171 4.385 4.556 -0.000 0.000 0.289 121 H C 1.521 176.881 175.328 0.053 0.000 1.142 121 H CA 0.940 56.884 56.048 -0.173 0.000 1.158 121 H CB -1.321 28.025 29.762 -0.694 0.000 1.325 121 H HN 0.924 nan 8.280 nan 0.000 0.366 122 S N 0.228 116.107 115.700 0.297 0.000 2.469 122 S HA -0.163 4.307 4.470 -0.000 0.000 0.238 122 S C 1.869 176.549 174.600 0.132 0.000 0.998 122 S CA 0.967 59.304 58.200 0.229 0.000 0.957 122 S CB 0.080 63.593 63.200 0.521 0.000 0.764 122 S HN 0.655 nan 8.310 nan 0.000 0.514 123 E N 1.190 121.502 120.200 0.186 0.000 2.219 123 E HA -0.248 4.102 4.350 -0.000 0.000 0.198 123 E C 1.321 178.038 176.600 0.195 0.000 0.998 123 E CA 1.232 57.696 56.400 0.107 0.000 0.818 123 E CB -0.820 28.992 29.700 0.187 0.000 0.741 123 E HN 0.614 nan 8.360 nan 0.000 0.477 124 Y N 1.195 121.600 120.300 0.175 0.000 2.165 124 Y HA -0.076 4.474 4.550 -0.000 0.000 0.286 124 Y C 2.638 178.539 175.900 0.001 0.000 1.155 124 Y CA 0.393 58.570 58.100 0.129 0.000 1.164 124 Y CB -0.882 37.797 38.460 0.365 0.000 0.978 124 Y HN 0.006 nan 8.280 nan 0.000 0.513 125 I N -0.329 120.306 120.570 0.109 0.000 2.286 125 I HA -0.281 3.888 4.170 -0.000 0.000 0.248 125 I C 1.659 177.679 176.117 -0.163 0.000 1.115 125 I CA 1.198 62.440 61.300 -0.097 0.000 1.392 125 I CB -0.451 37.376 38.000 -0.289 0.000 1.065 125 I HN 0.089 nan 8.210 nan 0.000 0.418 126 L N 0.554 121.644 121.223 -0.222 0.000 2.645 126 L HA -0.006 4.333 4.340 -0.000 0.000 0.235 126 L C 2.027 178.779 176.870 -0.197 0.000 1.150 126 L CA 0.579 55.234 54.840 -0.307 0.000 0.911 126 L CB -0.829 40.929 42.059 -0.503 0.000 1.077 126 L HN 0.396 nan 8.230 nan 0.000 0.438 127 T N -5.237 109.237 114.554 -0.133 0.000 3.044 127 T HA 0.027 4.377 4.350 -0.000 0.000 0.250 127 T C 0.985 175.609 174.700 -0.126 0.000 1.081 127 T CA 0.208 62.231 62.100 -0.129 0.000 1.040 127 T CB -0.206 68.578 68.868 -0.140 0.000 0.962 127 T HN 0.285 nan 8.240 nan 0.000 0.506 128 T N -0.588 113.898 114.554 -0.115 0.000 2.902 128 T HA 0.368 4.718 4.350 -0.000 0.000 0.280 128 T C 0.305 174.964 174.700 -0.068 0.000 0.992 128 T CA -0.707 61.337 62.100 -0.093 0.000 1.015 128 T CB 1.483 70.308 68.868 -0.073 0.000 1.044 128 T HN -0.034 nan 8.240 nan 0.000 0.520 129 D N 0.281 120.648 120.400 -0.054 0.000 2.240 129 D HA 0.188 4.828 4.640 -0.000 0.000 0.206 129 D C 0.376 176.672 176.300 -0.007 0.000 0.963 129 D CA 0.852 54.824 54.000 -0.046 0.000 0.863 129 D CB 0.453 41.218 40.800 -0.059 0.000 0.973 129 D HN 0.497 nan 8.370 nan 0.000 0.501 130 I N 1.326 121.918 120.570 0.035 0.000 2.512 130 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 130 I C -0.862 175.338 176.117 0.139 0.000 1.069 130 I CA -0.438 60.940 61.300 0.130 0.000 1.056 130 I CB 2.716 40.744 38.000 0.047 0.000 1.229 130 I HN -0.304 nan 8.210 nan 0.000 0.429 131 I N 7.294 128.001 120.570 0.228 0.000 2.382 131 I HA 0.425 4.595 4.170 -0.000 0.000 0.285 131 I C -0.714 175.377 176.117 -0.044 0.000 1.007 131 I CA -0.439 60.832 61.300 -0.049 0.000 1.142 131 I CB 1.183 39.017 38.000 -0.277 0.000 1.289 131 I HN 0.282 nan 8.210 nan 0.000 0.453 132 L N 6.056 127.288 121.223 0.016 0.000 2.334 132 L HA 0.888 5.228 4.340 -0.000 0.000 0.276 132 L C -0.069 176.828 176.870 0.045 0.000 1.014 132 L CA -0.608 54.257 54.840 0.041 0.000 0.815 132 L CB 1.880 43.972 42.059 0.056 0.000 1.268 132 L HN 0.636 nan 8.230 nan 0.000 0.428 133 A N 1.308 124.159 122.820 0.053 0.000 2.449 133 A HA 0.712 5.032 4.320 -0.000 0.000 0.302 133 A C -0.261 177.343 177.584 0.033 0.000 1.048 133 A CA -0.560 51.509 52.037 0.052 0.000 0.708 133 A CB 1.755 20.819 19.000 0.106 0.000 1.274 133 A HN 0.709 nan 8.150 nan 0.000 0.410 134 S N 0.975 116.690 115.700 0.025 0.000 2.593 134 S HA 0.198 4.668 4.470 -0.000 0.000 0.269 134 S C 0.569 175.173 174.600 0.007 0.000 1.334 134 S CA 0.220 58.431 58.200 0.019 0.000 1.015 134 S CB 0.593 63.809 63.200 0.027 0.000 0.912 134 S HN 0.701 nan 8.310 nan 0.000 0.541 135 E N 1.474 121.676 120.200 0.004 0.000 2.209 135 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 135 E C 1.667 178.270 176.600 0.004 0.000 0.993 135 E CA 1.648 58.049 56.400 0.000 0.000 0.819 135 E CB -0.518 29.180 29.700 -0.003 0.000 0.745 135 E HN 0.973 nan 8.360 nan 0.000 0.477 136 N N -0.000 118.701 118.700 0.001 0.000 2.521 136 N HA -0.050 4.689 4.740 -0.000 0.000 0.188 136 N C 0.090 175.586 175.510 -0.022 0.000 1.146 136 N CA 0.195 53.243 53.050 -0.002 0.000 0.893 136 N CB 0.255 38.745 38.487 0.005 0.000 0.975 136 N HN -0.205 nan 8.380 nan 0.000 0.451 137 T N 1.229 115.756 114.554 -0.045 0.000 2.930 137 T HA 0.273 4.623 4.350 -0.000 0.000 0.306 137 T C 0.004 174.614 174.700 -0.151 0.000 1.045 137 T CA -0.395 61.619 62.100 -0.143 0.000 1.134 137 T CB 1.245 69.987 68.868 -0.210 0.000 0.961 137 T HN 0.204 nan 8.240 nan 0.000 0.545 138 V N 0.990 120.770 119.914 -0.224 0.000 2.789 138 V HA 0.814 4.934 4.120 -0.000 0.000 0.311 138 V C -1.208 174.719 176.094 -0.277 0.000 1.073 138 V CA -1.271 60.952 62.300 -0.128 0.000 0.921 138 V CB 1.501 33.309 31.823 -0.024 0.000 1.009 138 V HN 0.678 nan 8.190 nan 0.000 0.426 139 F N 2.407 122.414 119.950 0.095 0.000 2.469 139 F HA 0.844 5.371 4.527 -0.000 0.000 0.332 139 F C 0.228 176.090 175.800 0.103 0.000 1.103 139 F CA -0.166 57.915 58.000 0.135 0.000 0.979 139 F CB 1.926 41.049 39.000 0.204 0.000 1.137 139 F HN 0.775 nan 8.300 nan 0.000 0.463 140 Q N 1.426 121.360 119.800 0.224 0.000 2.479 140 Q HA 0.171 4.511 4.340 -0.000 0.000 0.276 140 Q C -2.129 173.817 176.000 -0.090 0.000 0.989 140 Q CA -0.772 54.992 55.803 -0.066 0.000 0.864 140 Q CB 2.298 30.973 28.738 -0.105 0.000 1.444 140 Q HN 0.613 nan 8.270 nan 0.000 0.388 141 D N 3.624 123.813 120.400 -0.353 0.000 2.494 141 D HA 0.140 4.779 4.640 -0.000 0.000 0.217 141 D C 0.543 176.743 176.300 -0.166 0.000 1.153 141 D CA 0.024 53.928 54.000 -0.161 0.000 0.954 141 D CB 0.438 41.151 40.800 -0.146 0.000 1.034 141 D HN 0.687 nan 8.370 nan 0.000 0.518 142 M N 4.120 123.644 119.600 -0.127 0.000 2.098 142 M HA 0.023 4.503 4.480 -0.000 0.000 0.262 142 M C -1.008 175.207 176.300 -0.143 0.000 1.072 142 M CA 1.024 56.246 55.300 -0.129 0.000 1.133 142 M CB -0.370 32.175 32.600 -0.092 0.000 1.344 142 M HN 0.166 nan 8.290 nan 0.000 0.414 143 P HA -0.051 nan 4.420 nan 0.000 0.224 143 P C 0.509 177.676 177.300 -0.221 0.000 1.157 143 P CA 1.519 64.478 63.100 -0.235 0.000 0.799 143 P CB -0.295 31.230 31.700 -0.293 0.000 0.809 144 H N -0.325 118.713 119.070 -0.054 0.000 2.299 144 H HA -0.004 4.552 4.556 -0.000 0.000 0.302 144 H C 1.740 177.027 175.328 -0.069 0.000 1.078 144 H CA 1.016 57.038 56.048 -0.042 0.000 1.323 144 H CB -0.667 29.065 29.762 -0.051 0.000 1.381 144 H HN -0.032 nan 8.280 nan 0.000 0.498 145 L N 0.713 121.954 121.223 0.031 0.000 2.478 145 L HA -0.055 4.284 4.340 -0.000 0.000 0.223 145 L C 1.493 178.331 176.870 -0.054 0.000 1.140 145 L CA 0.817 55.645 54.840 -0.022 0.000 0.842 145 L CB -0.300 41.735 42.059 -0.039 0.000 0.953 145 L HN 0.263 nan 8.230 nan 0.000 0.452 146 N N -0.293 118.360 118.700 -0.079 0.000 2.216 146 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 146 N C 1.863 177.297 175.510 -0.127 0.000 1.017 146 N CA 1.304 54.292 53.050 -0.103 0.000 0.861 146 N CB -0.123 38.292 38.487 -0.119 0.000 0.986 146 N HN 0.326 nan 8.380 nan 0.000 0.428 147 A N -0.533 122.205 122.820 -0.137 0.000 2.021 147 A HA 0.388 4.708 4.320 -0.000 0.000 0.216 147 A C 1.380 178.906 177.584 -0.096 0.000 1.163 147 A CA 1.074 53.006 52.037 -0.174 0.000 0.676 147 A CB -0.335 18.545 19.000 -0.201 0.000 0.818 147 A HN 0.315 nan 8.150 nan 0.000 0.453 148 G N -0.436 108.333 108.800 -0.052 0.000 2.164 148 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.212 148 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.212 148 G C 0.050 174.934 174.900 -0.026 0.000 1.031 148 G CA 0.195 45.274 45.100 -0.036 0.000 0.730 148 G HN 1.396 nan 8.290 nan 0.000 0.501 149 I N -2.920 117.653 120.570 0.004 0.000 3.002 149 I HA 0.850 5.020 4.170 -0.000 0.000 0.310 149 I C 0.414 176.528 176.117 -0.006 0.000 1.087 149 I CA -1.712 59.583 61.300 -0.008 0.000 1.017 149 I CB 1.974 39.981 38.000 0.013 0.000 1.226 149 I HN -0.116 nan 8.210 nan 0.000 0.443 150 V N 3.580 123.442 119.914 -0.086 0.000 2.655 150 V HA 0.166 4.286 4.120 -0.000 0.000 0.300 150 V C -1.829 174.091 176.094 -0.291 0.000 1.044 150 V CA -0.914 61.285 62.300 -0.168 0.000 1.095 150 V CB 0.405 32.104 31.823 -0.207 0.000 0.952 150 V HN 0.676 nan 8.190 nan 0.000 0.485 151 P HA 0.152 nan 4.420 nan 0.000 0.237 151 P C 0.587 177.601 177.300 -0.478 0.000 1.788 151 P CA 0.211 62.838 63.100 -0.788 0.000 1.061 151 P CB 0.166 31.615 31.700 -0.419 0.000 1.967 152 G N 1.763 110.310 108.800 -0.422 0.000 3.453 152 G HA2 0.002 3.962 3.960 -0.000 0.000 0.263 152 G HA3 0.002 3.962 3.960 -0.000 0.000 0.263 152 G C 0.441 175.272 174.900 -0.115 0.000 1.060 152 G CA -0.251 44.560 45.100 -0.481 0.000 0.793 152 G HN 0.322 nan 8.290 nan 0.000 0.532 153 D N -1.085 119.387 120.400 0.120 0.000 2.342 153 D HA 0.303 4.943 4.640 -0.000 0.000 0.221 153 D C 1.554 178.057 176.300 0.339 0.000 1.101 153 D CA 0.210 54.387 54.000 0.296 0.000 0.837 153 D CB 0.045 41.076 40.800 0.386 0.000 0.938 153 D HN 0.337 nan 8.370 nan 0.000 0.508 154 G N -0.011 109.050 108.800 0.436 0.000 2.428 154 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.199 154 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.199 154 G C 1.182 176.176 174.900 0.157 0.000 1.005 154 G CA 0.204 45.436 45.100 0.220 0.000 0.671 154 G HN 0.636 nan 8.290 nan 0.000 0.485 155 V N 0.232 120.321 119.914 0.290 0.000 2.568 155 V HA -0.125 3.994 4.120 -0.000 0.000 0.253 155 V C 2.502 178.764 176.094 0.280 0.000 1.072 155 V CA 2.605 65.112 62.300 0.346 0.000 1.084 155 V CB -1.166 30.924 31.823 0.446 0.000 0.676 155 V HN 0.796 nan 8.190 nan 0.000 0.469 156 H N 0.328 119.436 119.070 0.063 0.000 2.491 156 H HA 0.063 4.619 4.556 -0.000 0.000 0.290 156 H C 1.912 177.255 175.328 0.025 0.000 1.050 156 H CA 1.844 57.898 56.048 0.010 0.000 1.309 156 H CB -0.375 29.353 29.762 -0.057 0.000 1.392 156 H HN 0.525 nan 8.280 nan 0.000 0.554 157 I N 0.061 120.370 120.570 -0.435 0.000 2.729 157 I HA -0.051 4.119 4.170 -0.000 0.000 0.256 157 I C 2.423 178.438 176.117 -0.169 0.000 1.115 157 I CA 0.221 61.321 61.300 -0.333 0.000 1.446 157 I CB 0.103 37.855 38.000 -0.413 0.000 1.176 157 I HN 0.050 nan 8.210 nan 0.000 0.446 158 L N -0.829 120.300 121.223 -0.158 0.000 2.209 158 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 158 L C 2.301 179.009 176.870 -0.271 0.000 1.094 158 L CA 1.187 55.895 54.840 -0.221 0.000 0.790 158 L CB -0.394 41.505 42.059 -0.266 0.000 0.932 158 L HN 0.319 nan 8.230 nan 0.000 0.447 159 W N 0.884 122.130 121.300 -0.092 0.000 2.381 159 W HA -0.089 4.571 4.660 -0.001 0.000 0.301 159 W C -0.426 176.011 176.519 -0.136 0.000 1.205 159 W CA 0.740 58.002 57.345 -0.138 0.000 1.285 159 W CB -1.443 27.986 29.460 -0.051 0.000 1.133 159 W HN 0.070 nan 8.180 nan 0.000 0.521 160 P HA -0.140 nan 4.420 nan 0.000 0.223 160 P C 1.524 178.800 177.300 -0.039 0.000 1.151 160 P CA 1.402 64.517 63.100 0.025 0.000 0.787 160 P CB -0.159 31.537 31.700 -0.005 0.000 0.788 161 L N -0.869 120.307 121.223 -0.078 0.000 2.005 161 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 161 L C 2.450 179.250 176.870 -0.116 0.000 1.072 161 L CA 1.725 56.503 54.840 -0.104 0.000 0.744 161 L CB -1.098 40.880 42.059 -0.135 0.000 0.895 161 L HN -0.031 nan 8.230 nan 0.000 0.433 162 A N -0.259 122.456 122.820 -0.174 0.000 1.902 162 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 162 A C 2.019 179.540 177.584 -0.106 0.000 1.181 162 A CA 1.428 53.339 52.037 -0.211 0.000 0.623 162 A CB -0.479 18.261 19.000 -0.433 0.000 0.818 162 A HN 0.426 nan 8.150 nan 0.000 0.443 163 L N -1.425 119.777 121.223 -0.035 0.000 2.640 163 L HA 0.368 4.708 4.340 -0.000 0.000 0.230 163 L C 1.068 177.953 176.870 0.024 0.000 1.123 163 L CA 0.190 55.033 54.840 0.005 0.000 0.900 163 L CB -0.473 41.606 42.059 0.034 0.000 1.146 163 L HN 0.610 nan 8.230 nan 0.000 0.484 164 G N 0.297 109.099 108.800 0.004 0.000 2.758 164 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.686 164 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.686 164 G C -0.086 174.786 174.900 -0.048 0.000 1.389 164 G CA -0.613 44.493 45.100 0.012 0.000 0.845 164 G HN 0.044 nan 8.290 nan 0.000 0.572 165 L N 0.780 121.887 121.223 -0.192 0.000 2.650 165 L HA 0.192 4.532 4.340 -0.000 0.000 0.235 165 L C 1.770 178.136 176.870 -0.840 0.000 1.149 165 L CA 0.588 55.155 54.840 -0.455 0.000 0.887 165 L CB -0.313 41.460 42.059 -0.478 0.000 1.021 165 L HN 0.647 nan 8.230 nan 0.000 0.441 166 Y N -2.085 118.265 120.300 0.084 0.000 2.624 166 Y HA 0.048 4.598 4.550 0.000 0.000 0.260 166 Y C 2.497 178.479 175.900 0.136 0.000 1.090 166 Y CA -0.186 57.971 58.100 0.095 0.000 1.347 166 Y CB -0.267 38.222 38.460 0.049 0.000 1.349 166 Y HN -0.143 nan 8.280 nan 0.000 0.502 167 R N 1.208 121.840 120.500 0.220 0.000 2.127 167 R HA -0.080 4.259 4.340 -0.000 0.000 0.238 167 R C 2.135 178.585 176.300 0.250 0.000 1.134 167 R CA 1.650 57.874 56.100 0.207 0.000 0.975 167 R CB -1.079 29.298 30.300 0.128 0.000 0.865 167 R HN 0.476 nan 8.270 nan 0.000 0.447 168 G N -0.201 108.699 108.800 0.166 0.000 2.408 168 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 168 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 168 G C 1.376 176.416 174.900 0.233 0.000 1.150 168 G CA 0.603 45.815 45.100 0.187 0.000 0.776 168 G HN 0.332 nan 8.290 nan 0.000 0.542 169 R N -1.152 119.460 120.500 0.187 0.000 2.090 169 R HA -0.012 4.327 4.340 -0.000 0.000 0.228 169 R C 2.280 178.788 176.300 0.347 0.000 1.110 169 R CA 1.038 57.273 56.100 0.226 0.000 0.973 169 R CB -0.522 29.921 30.300 0.239 0.000 0.869 169 R HN 0.484 nan 8.270 nan 0.000 0.440 170 Y N 0.841 121.277 120.300 0.226 0.000 2.165 170 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 170 Y C 2.046 178.048 175.900 0.171 0.000 1.155 170 Y CA 1.647 59.869 58.100 0.202 0.000 1.164 170 Y CB -0.411 38.145 38.460 0.160 0.000 0.978 170 Y HN 0.016 nan 8.280 nan 0.000 0.513 171 F N 0.139 120.154 119.950 0.109 0.000 2.095 171 F HA -0.247 4.280 4.527 -0.001 0.000 0.298 171 F C 1.799 177.485 175.800 -0.191 0.000 1.104 171 F CA 1.944 59.895 58.000 -0.082 0.000 1.232 171 F CB -0.541 38.397 39.000 -0.103 0.000 0.987 171 F HN 0.054 nan 8.300 nan 0.000 0.475 172 L N -1.221 119.957 121.223 -0.075 0.000 2.044 172 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 172 L C 2.468 179.177 176.870 -0.269 0.000 1.075 172 L CA 1.290 55.974 54.840 -0.259 0.000 0.747 172 L CB -0.908 41.054 42.059 -0.163 0.000 0.903 172 L HN 0.101 nan 8.230 nan 0.000 0.435 173 F N 0.302 120.160 119.950 -0.154 0.000 2.234 173 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 173 F C 2.572 178.232 175.800 -0.234 0.000 1.087 173 F CA 1.533 59.440 58.000 -0.155 0.000 1.340 173 F CB -0.130 38.812 39.000 -0.096 0.000 1.031 173 F HN 0.189 nan 8.300 nan 0.000 0.500 174 T N -3.186 111.258 114.554 -0.183 0.000 3.069 174 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 174 T C 0.598 175.109 174.700 -0.315 0.000 1.053 174 T CA -0.113 61.808 62.100 -0.298 0.000 0.964 174 T CB -0.096 68.442 68.868 -0.550 0.000 1.005 174 T HN 0.335 nan 8.240 nan 0.000 0.532 175 Q N 0.892 120.468 119.800 -0.373 0.000 2.453 175 Q HA -0.189 4.151 4.340 -0.000 0.000 0.294 175 Q C -0.106 175.620 176.000 -0.457 0.000 1.295 175 Q CA 0.554 56.099 55.803 -0.430 0.000 0.853 175 Q CB -1.711 26.869 28.738 -0.263 0.000 1.193 175 Q HN 0.828 nan 8.270 nan 0.000 0.461 176 E N 1.144 121.014 120.200 -0.551 0.000 2.442 176 E HA 0.004 4.354 4.350 -0.000 0.000 0.262 176 E C -0.450 175.978 176.600 -0.287 0.000 1.004 176 E CA 0.479 56.686 56.400 -0.321 0.000 0.928 176 E CB 0.632 30.280 29.700 -0.086 0.000 0.937 176 E HN 0.083 nan 8.360 nan 0.000 0.446 177 K N 4.168 124.531 120.400 -0.061 0.000 2.206 177 K HA 0.390 4.710 4.320 -0.000 0.000 0.264 177 K C -0.723 175.966 176.600 0.148 0.000 0.967 177 K CA -0.551 55.757 56.287 0.034 0.000 0.844 177 K CB 1.131 33.637 32.500 0.011 0.000 1.099 177 K HN 0.428 nan 8.250 nan 0.000 0.441 178 L N 2.726 124.094 121.223 0.243 0.000 2.313 178 L HA 0.325 4.665 4.340 -0.000 0.000 0.283 178 L C 0.729 177.751 176.870 0.253 0.000 1.013 178 L CA -0.857 54.133 54.840 0.250 0.000 0.816 178 L CB 1.722 43.941 42.059 0.265 0.000 1.236 178 L HN 0.761 nan 8.230 nan 0.000 0.419 179 T N -0.703 113.961 114.554 0.182 0.000 2.788 179 T HA 0.309 4.659 4.350 -0.000 0.000 0.287 179 T C 1.310 176.140 174.700 0.217 0.000 1.007 179 T CA -0.007 62.185 62.100 0.152 0.000 1.005 179 T CB 1.444 70.374 68.868 0.102 0.000 1.012 179 T HN 0.631 nan 8.240 nan 0.000 0.530 180 A N 0.269 123.188 122.820 0.166 0.000 1.908 180 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 180 A C 2.400 180.094 177.584 0.183 0.000 1.181 180 A CA 2.021 54.180 52.037 0.203 0.000 0.627 180 A CB -1.240 17.821 19.000 0.102 0.000 0.818 180 A HN 0.856 nan 8.150 nan 0.000 0.445 181 Q N -0.239 119.638 119.800 0.129 0.000 2.079 181 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 181 Q C 2.135 178.246 176.000 0.186 0.000 0.974 181 Q CA 2.136 58.021 55.803 0.136 0.000 0.840 181 Q CB -0.417 28.371 28.738 0.083 0.000 0.898 181 Q HN 0.761 nan 8.270 nan 0.000 0.430 182 Q N -0.830 119.061 119.800 0.152 0.000 2.084 182 Q HA -0.129 4.211 4.340 -0.000 0.000 0.202 182 Q C 1.991 178.062 176.000 0.118 0.000 0.978 182 Q CA 1.476 57.357 55.803 0.130 0.000 0.844 182 Q CB -0.282 28.531 28.738 0.125 0.000 0.898 182 Q HN 0.506 nan 8.270 nan 0.000 0.426 183 A N 0.009 122.914 122.820 0.142 0.000 1.972 183 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 183 A C 1.848 179.456 177.584 0.040 0.000 1.169 183 A CA 1.224 53.289 52.037 0.047 0.000 0.635 183 A CB -0.728 18.286 19.000 0.022 0.000 0.810 183 A HN 0.539 nan 8.150 nan 0.000 0.446 184 Y N 0.853 121.152 120.300 -0.002 0.000 2.163 184 Y HA -0.161 4.389 4.550 -0.001 0.000 0.288 184 Y C 2.194 178.096 175.900 0.004 0.000 1.136 184 Y CA 2.041 60.137 58.100 -0.007 0.000 1.147 184 Y CB -0.051 38.421 38.460 0.020 0.000 0.987 184 Y HN 0.316 nan 8.280 nan 0.000 0.509 185 E N 0.405 120.621 120.200 0.026 0.000 2.204 185 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 185 E C 1.918 178.458 176.600 -0.099 0.000 0.990 185 E CA 1.097 57.452 56.400 -0.075 0.000 0.821 185 E CB -0.282 29.443 29.700 0.041 0.000 0.750 185 E HN 0.553 nan 8.360 nan 0.000 0.477 186 L N 0.748 121.931 121.223 -0.066 0.000 2.591 186 L HA 0.064 4.404 4.340 -0.000 0.000 0.228 186 L C 0.196 177.007 176.870 -0.098 0.000 1.133 186 L CA -0.008 54.792 54.840 -0.067 0.000 0.880 186 L CB -0.183 41.850 42.059 -0.044 0.000 1.033 186 L HN 0.039 nan 8.230 nan 0.000 0.450 187 N N -1.799 116.821 118.700 -0.133 0.000 2.909 187 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 187 N C 1.019 176.498 175.510 -0.052 0.000 0.975 187 N CA 1.033 54.029 53.050 -0.089 0.000 0.921 187 N CB -1.334 37.110 38.487 -0.071 0.000 1.112 187 N HN 0.178 nan 8.380 nan 0.000 0.581 188 V N 0.005 119.807 119.914 -0.186 0.000 2.379 188 V HA 0.016 4.136 4.120 -0.000 0.000 0.243 188 V C 1.327 177.071 176.094 -0.584 0.000 1.035 188 V CA 1.140 63.236 62.300 -0.340 0.000 1.035 188 V CB 0.189 31.756 31.823 -0.428 0.000 0.673 188 V HN 0.101 nan 8.190 nan 0.000 0.457 189 V N 0.386 120.057 119.914 -0.406 0.000 2.465 189 V HA 0.200 4.319 4.120 -0.000 0.000 0.279 189 V C 0.861 176.803 176.094 -0.253 0.000 1.045 189 V CA -0.018 62.078 62.300 -0.339 0.000 0.938 189 V CB 0.936 32.772 31.823 0.021 0.000 0.986 189 V HN 0.553 nan 8.190 nan 0.000 0.467 190 H N 1.909 121.054 119.070 0.126 0.000 2.553 190 H HA 0.339 4.895 4.556 -0.000 0.000 0.276 190 H C 0.051 175.539 175.328 0.268 0.000 0.979 190 H CA 0.065 56.202 56.048 0.147 0.000 1.268 190 H CB 0.727 30.517 29.762 0.046 0.000 1.450 190 H HN 0.617 nan 8.280 nan 0.000 0.527 191 E N 0.823 121.168 120.200 0.242 0.000 2.321 191 E HA 0.361 4.711 4.350 -0.000 0.000 0.278 191 E C -1.442 175.169 176.600 0.019 0.000 0.902 191 E CA -0.621 55.851 56.400 0.120 0.000 0.758 191 E CB 3.491 33.248 29.700 0.095 0.000 1.213 191 E HN -0.129 nan 8.360 nan 0.000 0.426 192 V N 3.844 123.688 119.914 -0.117 0.000 2.398 192 V HA 0.408 4.527 4.120 -0.000 0.000 0.286 192 V C -0.458 175.595 176.094 -0.068 0.000 1.026 192 V CA -0.661 61.582 62.300 -0.096 0.000 0.868 192 V CB 1.055 32.774 31.823 -0.173 0.000 0.982 192 V HN 0.485 nan 8.190 nan 0.000 0.443 193 L N 5.786 126.996 121.223 -0.022 0.000 2.354 193 L HA 0.633 4.973 4.340 -0.000 0.000 0.264 193 L C -2.568 174.301 176.870 -0.001 0.000 1.008 193 L CA -2.098 52.737 54.840 -0.007 0.000 0.819 193 L CB 2.324 44.394 42.059 0.017 0.000 1.339 193 L HN 0.368 nan 8.230 nan 0.000 0.420 194 P HA 0.098 nan 4.420 nan 0.000 0.267 194 P C 0.484 177.794 177.300 0.016 0.000 1.200 194 P CA -0.043 63.060 63.100 0.006 0.000 0.772 194 P CB 0.627 32.330 31.700 0.005 0.000 0.855 195 Q N 1.280 121.090 119.800 0.017 0.000 2.133 195 Q HA -0.206 4.134 4.340 -0.000 0.000 0.208 195 Q C 1.806 177.823 176.000 0.028 0.000 0.991 195 Q CA 2.391 58.209 55.803 0.025 0.000 0.867 195 Q CB -0.480 28.272 28.738 0.023 0.000 0.911 195 Q HN 0.607 nan 8.270 nan 0.000 0.417 196 S N -0.417 115.295 115.700 0.020 0.000 2.555 196 S HA 0.015 4.485 4.470 -0.000 0.000 0.230 196 S C 1.365 175.979 174.600 0.023 0.000 0.978 196 S CA 0.471 58.682 58.200 0.018 0.000 0.934 196 S CB 0.232 63.438 63.200 0.010 0.000 0.766 196 S HN 0.142 nan 8.310 nan 0.000 0.533 197 K N 0.201 120.618 120.400 0.028 0.000 2.373 197 K HA 0.358 4.677 4.320 -0.000 0.000 0.200 197 K C 1.448 178.080 176.600 0.053 0.000 1.054 197 K CA -0.062 56.246 56.287 0.035 0.000 1.065 197 K CB -0.205 32.311 32.500 0.026 0.000 0.886 197 K HN 0.334 nan 8.250 nan 0.000 0.546 198 L N 1.242 122.499 121.223 0.057 0.000 1.994 198 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 198 L C 1.942 178.876 176.870 0.107 0.000 1.071 198 L CA 1.822 56.706 54.840 0.073 0.000 0.745 198 L CB -0.356 41.745 42.059 0.071 0.000 0.892 198 L HN 0.008 nan 8.230 nan 0.000 0.431 199 M N -0.625 119.050 119.600 0.126 0.000 2.175 199 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 199 M C 2.226 178.689 176.300 0.272 0.000 1.063 199 M CA 1.625 57.050 55.300 0.208 0.000 1.119 199 M CB -1.445 31.271 32.600 0.194 0.000 1.377 199 M HN 0.501 nan 8.290 nan 0.000 0.415 200 E N 0.377 120.673 120.200 0.160 0.000 2.118 200 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 200 E C 2.176 178.883 176.600 0.178 0.000 0.992 200 E CA 1.443 57.932 56.400 0.149 0.000 0.804 200 E CB 0.054 29.797 29.700 0.071 0.000 0.741 200 E HN 0.218 nan 8.360 nan 0.000 0.458 201 R N 0.662 121.242 120.500 0.134 0.000 2.073 201 R HA -0.000 4.339 4.340 -0.000 0.000 0.229 201 R C 2.052 178.420 176.300 0.112 0.000 1.120 201 R CA 1.656 57.820 56.100 0.108 0.000 0.967 201 R CB -0.852 29.493 30.300 0.076 0.000 0.862 201 R HN 0.226 nan 8.270 nan 0.000 0.436 202 A N -0.531 122.360 122.820 0.119 0.000 1.908 202 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 202 A C 2.065 179.650 177.584 0.003 0.000 1.181 202 A CA 1.553 53.617 52.037 0.045 0.000 0.627 202 A CB -1.146 17.870 19.000 0.027 0.000 0.818 202 A HN 0.570 nan 8.150 nan 0.000 0.445 203 W N -0.165 121.157 121.300 0.037 0.000 2.388 203 W HA -0.048 4.612 4.660 -0.000 0.000 0.294 203 W C 2.322 178.861 176.519 0.034 0.000 1.212 203 W CA 1.331 58.699 57.345 0.039 0.000 1.271 203 W CB -0.114 29.370 29.460 0.040 0.000 1.126 203 W HN 0.557 nan 8.180 nan 0.000 0.535 204 E N 0.619 120.958 120.200 0.231 0.000 2.051 204 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 204 E C 1.966 178.618 176.600 0.085 0.000 0.991 204 E CA 1.878 58.363 56.400 0.141 0.000 0.799 204 E CB -0.426 29.339 29.700 0.107 0.000 0.748 204 E HN 0.232 nan 8.360 nan 0.000 0.449 205 I N 0.905 121.509 120.570 0.057 0.000 2.226 205 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 205 I C 2.591 178.704 176.117 -0.006 0.000 1.100 205 I CA 0.992 62.304 61.300 0.021 0.000 1.374 205 I CB -0.350 37.657 38.000 0.012 0.000 1.057 205 I HN 0.198 nan 8.210 nan 0.000 0.413 206 A N 0.863 123.658 122.820 -0.041 0.000 1.902 206 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 206 A C 2.397 179.969 177.584 -0.020 0.000 1.181 206 A CA 1.397 53.380 52.037 -0.090 0.000 0.623 206 A CB -0.531 18.313 19.000 -0.261 0.000 0.818 206 A HN 0.319 nan 8.150 nan 0.000 0.443 207 R N -1.003 119.530 120.500 0.054 0.000 2.092 207 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 207 R C 2.209 178.538 176.300 0.048 0.000 1.119 207 R CA 1.700 57.850 56.100 0.085 0.000 0.970 207 R CB -0.686 29.697 30.300 0.137 0.000 0.864 207 R HN 0.522 nan 8.270 nan 0.000 0.440 208 T N 1.720 116.296 114.554 0.037 0.000 2.708 208 T HA -0.081 4.268 4.350 -0.000 0.000 0.266 208 T C 1.907 176.611 174.700 0.007 0.000 1.037 208 T CA 0.975 63.088 62.100 0.022 0.000 1.146 208 T CB -0.136 68.744 68.868 0.020 0.000 0.865 208 T HN 0.125 nan 8.240 nan 0.000 0.435 209 L N 0.758 121.978 121.223 -0.004 0.000 2.079 209 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 209 L C 2.891 179.753 176.870 -0.015 0.000 1.081 209 L CA 1.167 55.996 54.840 -0.017 0.000 0.752 209 L CB -0.557 41.481 42.059 -0.034 0.000 0.896 209 L HN 0.248 nan 8.230 nan 0.000 0.433 210 A N -0.447 122.369 122.820 -0.007 0.000 2.172 210 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 210 A C 2.149 179.736 177.584 0.005 0.000 1.154 210 A CA 1.085 53.121 52.037 -0.001 0.000 0.701 210 A CB -0.308 18.701 19.000 0.016 0.000 0.789 210 A HN 0.336 nan 8.150 nan 0.000 0.465 211 K N -0.100 120.305 120.400 0.007 0.000 2.365 211 K HA -0.017 4.303 4.320 -0.000 0.000 0.199 211 K C 0.368 176.966 176.600 -0.004 0.000 1.045 211 K CA 0.287 56.578 56.287 0.006 0.000 0.962 211 K CB 0.036 32.542 32.500 0.010 0.000 0.759 211 K HN 0.479 nan 8.250 nan 0.000 0.469 212 Q N 1.069 120.863 119.800 -0.011 0.000 2.421 212 Q HA 0.118 4.458 4.340 -0.000 0.000 0.255 212 Q C -2.304 173.680 176.000 -0.025 0.000 1.013 212 Q CA -1.741 54.051 55.803 -0.018 0.000 0.895 212 Q CB -0.053 28.671 28.738 -0.024 0.000 1.271 212 Q HN 0.001 nan 8.270 nan 0.000 0.460 213 P HA 0.007 nan 4.420 nan 0.000 0.267 213 P C 0.470 177.731 177.300 -0.066 0.000 1.200 213 P CA 0.231 63.305 63.100 -0.044 0.000 0.772 213 P CB 0.453 32.126 31.700 -0.045 0.000 0.855 214 T N 1.721 116.231 114.554 -0.073 0.000 2.684 214 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 214 T C 1.704 176.306 174.700 -0.164 0.000 1.036 214 T CA 1.364 63.408 62.100 -0.095 0.000 1.148 214 T CB -0.631 68.189 68.868 -0.079 0.000 0.863 214 T HN 0.321 nan 8.240 nan 0.000 0.436 215 L N 1.045 122.137 121.223 -0.219 0.000 2.131 215 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 215 L C 2.600 179.249 176.870 -0.368 0.000 1.092 215 L CA 0.913 55.494 54.840 -0.432 0.000 0.759 215 L CB -0.554 41.231 42.059 -0.457 0.000 0.903 215 L HN 0.249 nan 8.230 nan 0.000 0.435 216 N N 0.496 119.094 118.700 -0.171 0.000 2.142 216 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 216 N C 1.871 177.345 175.510 -0.061 0.000 1.023 216 N CA 1.169 54.171 53.050 -0.079 0.000 0.852 216 N CB -0.087 38.375 38.487 -0.042 0.000 0.998 216 N HN 0.187 nan 8.380 nan 0.000 0.424 217 L N 0.125 121.302 121.223 -0.078 0.000 2.046 217 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 217 L C 2.474 179.314 176.870 -0.049 0.000 1.077 217 L CA 1.165 55.971 54.840 -0.056 0.000 0.747 217 L CB -0.264 41.759 42.059 -0.059 0.000 0.896 217 L HN 0.196 nan 8.230 nan 0.000 0.432 218 R N -1.038 119.407 120.500 -0.093 0.000 2.066 218 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 218 R C 2.217 178.591 176.300 0.125 0.000 1.131 218 R CA 1.591 57.664 56.100 -0.045 0.000 0.955 218 R CB -0.440 29.768 30.300 -0.154 0.000 0.851 218 R HN 0.400 nan 8.270 nan 0.000 0.432 219 Y N -0.131 120.149 120.300 -0.033 0.000 2.475 219 Y HA -0.047 4.503 4.550 -0.000 0.000 0.289 219 Y C 2.334 178.212 175.900 -0.037 0.000 1.121 219 Y CA 0.205 58.285 58.100 -0.034 0.000 1.257 219 Y CB 0.244 38.687 38.460 -0.028 0.000 1.026 219 Y HN 0.092 nan 8.280 nan 0.000 0.555 220 T N -0.044 114.576 114.554 0.109 0.000 2.812 220 T HA -0.170 4.179 4.350 -0.000 0.000 0.264 220 T C 1.847 176.555 174.700 0.015 0.000 1.042 220 T CA 1.258 63.382 62.100 0.040 0.000 1.140 220 T CB -0.205 68.669 68.868 0.010 0.000 0.870 220 T HN 0.166 nan 8.240 nan 0.000 0.445 221 R N 1.356 121.864 120.500 0.012 0.000 2.083 221 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 221 R C 2.157 178.452 176.300 -0.008 0.000 1.137 221 R CA 1.488 57.581 56.100 -0.011 0.000 0.951 221 R CB -1.177 29.111 30.300 -0.018 0.000 0.851 221 R HN 0.244 nan 8.270 nan 0.000 0.434 222 V N 0.864 120.793 119.914 0.025 0.000 2.255 222 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 222 V C 2.401 178.477 176.094 -0.030 0.000 1.051 222 V CA 2.093 64.390 62.300 -0.005 0.000 1.018 222 V CB -1.069 30.754 31.823 -0.000 0.000 0.641 222 V HN 0.590 nan 8.190 nan 0.000 0.445 223 A N -0.594 122.214 122.820 -0.020 0.000 1.940 223 A HA -0.151 4.168 4.320 -0.000 0.000 0.219 223 A C 1.974 179.535 177.584 -0.038 0.000 1.176 223 A CA 1.773 53.790 52.037 -0.034 0.000 0.631 223 A CB -0.456 18.531 19.000 -0.021 0.000 0.814 223 A HN 0.455 nan 8.150 nan 0.000 0.446 224 L N -0.140 121.061 121.223 -0.037 0.000 2.558 224 L HA 0.043 4.383 4.340 -0.000 0.000 0.225 224 L C 2.095 178.931 176.870 -0.057 0.000 1.128 224 L CA 1.831 56.643 54.840 -0.048 0.000 0.868 224 L CB -0.095 41.934 42.059 -0.049 0.000 1.006 224 L HN 0.594 nan 8.230 nan 0.000 0.454 225 T N -5.574 108.946 114.554 -0.055 0.000 3.044 225 T HA 0.007 4.357 4.350 -0.000 0.000 0.260 225 T C 1.489 176.153 174.700 -0.061 0.000 1.019 225 T CA 0.008 62.070 62.100 -0.064 0.000 0.921 225 T CB 0.160 68.987 68.868 -0.069 0.000 1.053 225 T HN 0.262 nan 8.240 nan 0.000 0.533 226 Q N 1.694 121.461 119.800 -0.055 0.000 2.020 226 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 226 Q C 2.515 178.484 176.000 -0.051 0.000 0.982 226 Q CA 1.388 57.159 55.803 -0.053 0.000 0.838 226 Q CB -0.139 28.568 28.738 -0.052 0.000 0.899 226 Q HN 0.594 nan 8.270 nan 0.000 0.423 227 R N -0.083 120.387 120.500 -0.051 0.000 2.075 227 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 227 R C 2.419 178.686 176.300 -0.056 0.000 1.126 227 R CA 1.241 57.311 56.100 -0.049 0.000 0.963 227 R CB -0.411 29.860 30.300 -0.047 0.000 0.858 227 R HN 0.370 nan 8.270 nan 0.000 0.435 228 L N 1.647 122.831 121.223 -0.065 0.000 2.013 228 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 228 L C 1.861 178.688 176.870 -0.071 0.000 1.073 228 L CA 1.986 56.781 54.840 -0.075 0.000 0.753 228 L CB -0.348 41.660 42.059 -0.085 0.000 0.890 228 L HN 0.132 nan 8.230 nan 0.000 0.432 229 K N -0.985 119.376 120.400 -0.065 0.000 2.057 229 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 229 K C 2.279 178.850 176.600 -0.048 0.000 1.049 229 K CA 1.665 57.917 56.287 -0.059 0.000 0.931 229 K CB -0.300 32.165 32.500 -0.058 0.000 0.714 229 K HN 0.326 nan 8.250 nan 0.000 0.440 230 R N 1.308 121.781 120.500 -0.044 0.000 2.081 230 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 230 R C 2.122 178.403 176.300 -0.032 0.000 1.131 230 R CA 1.255 57.336 56.100 -0.033 0.000 0.960 230 R CB -0.261 30.020 30.300 -0.031 0.000 0.856 230 R HN 0.129 nan 8.270 nan 0.000 0.436 231 L N 0.289 121.487 121.223 -0.043 0.000 2.083 231 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 231 L C 2.457 179.295 176.870 -0.055 0.000 1.083 231 L CA 0.854 55.665 54.840 -0.048 0.000 0.752 231 L CB -0.288 41.732 42.059 -0.064 0.000 0.899 231 L HN 0.095 nan 8.230 nan 0.000 0.433 232 V N 0.070 119.948 119.914 -0.060 0.000 2.358 232 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 232 V C 2.199 178.280 176.094 -0.021 0.000 1.047 232 V CA 2.067 64.333 62.300 -0.056 0.000 1.035 232 V CB -0.707 31.082 31.823 -0.056 0.000 0.658 232 V HN 0.514 nan 8.190 nan 0.000 0.452 233 N N 0.383 119.071 118.700 -0.019 0.000 2.205 233 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 233 N C 1.891 177.416 175.510 0.024 0.000 1.015 233 N CA 1.773 54.821 53.050 -0.003 0.000 0.862 233 N CB -0.181 38.298 38.487 -0.013 0.000 0.986 233 N HN 0.614 nan 8.380 nan 0.000 0.429 234 E N -1.355 118.857 120.200 0.021 0.000 2.085 234 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 234 E C 1.376 178.035 176.600 0.099 0.000 0.994 234 E CA 1.438 57.864 56.400 0.044 0.000 0.801 234 E CB -0.287 29.429 29.700 0.027 0.000 0.743 234 E HN 0.510 nan 8.360 nan 0.000 0.453 235 G N -0.216 108.649 108.800 0.108 0.000 2.944 235 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.223 235 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.223 235 G C 1.192 176.301 174.900 0.348 0.000 1.071 235 G CA 0.033 45.272 45.100 0.231 0.000 0.806 235 G HN 0.240 nan 8.290 nan 0.000 0.538 236 I N 2.036 122.735 120.570 0.214 0.000 2.233 236 I HA 0.126 4.296 4.170 -0.000 0.000 0.243 236 I C 2.610 178.870 176.117 0.239 0.000 1.093 236 I CA 1.795 63.240 61.300 0.241 0.000 1.380 236 I CB -0.539 37.527 38.000 0.110 0.000 1.067 236 I HN 0.048 nan 8.210 nan 0.000 0.413 237 G N -0.618 108.301 108.800 0.198 0.000 2.421 237 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.216 237 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.216 237 G C 1.743 176.920 174.900 0.462 0.000 1.171 237 G CA 1.049 46.316 45.100 0.278 0.000 0.775 237 G HN 0.440 nan 8.290 nan 0.000 0.543 238 Y N 2.279 122.712 120.300 0.221 0.000 2.181 238 Y HA -0.039 4.511 4.550 -0.000 0.000 0.288 238 Y C 2.757 178.736 175.900 0.132 0.000 1.146 238 Y CA 1.025 59.230 58.100 0.174 0.000 1.164 238 Y CB -0.826 37.715 38.460 0.136 0.000 0.982 238 Y HN 0.124 nan 8.280 nan 0.000 0.515 239 G N 0.078 108.963 108.800 0.142 0.000 2.440 239 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 239 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 239 G C 1.812 176.702 174.900 -0.017 0.000 1.154 239 G CA 1.130 46.083 45.100 -0.245 0.000 0.767 239 G HN 0.447 nan 8.290 nan 0.000 0.552 240 L N 0.547 121.917 121.223 0.245 0.000 2.156 240 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 240 L C 3.349 180.586 176.870 0.612 0.000 1.095 240 L CA 0.784 55.919 54.840 0.492 0.000 0.770 240 L CB -0.265 42.114 42.059 0.534 0.000 0.914 240 L HN 0.306 nan 8.230 nan 0.000 0.439 241 A N 0.221 123.327 122.820 0.478 0.000 1.873 241 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 241 A C 2.231 179.870 177.584 0.091 0.000 1.186 241 A CA 1.243 53.435 52.037 0.259 0.000 0.616 241 A CB -0.638 18.494 19.000 0.220 0.000 0.823 241 A HN 0.319 nan 8.150 nan 0.000 0.442 242 L N -0.748 120.493 121.223 0.029 0.000 2.012 242 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 242 L C 2.669 179.450 176.870 -0.148 0.000 1.073 242 L CA 1.951 56.732 54.840 -0.099 0.000 0.748 242 L CB -0.557 41.360 42.059 -0.237 0.000 0.891 242 L HN 0.587 nan 8.230 nan 0.000 0.431 243 E N 0.216 120.343 120.200 -0.121 0.000 2.085 243 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 243 E C 2.179 178.415 176.600 -0.607 0.000 0.994 243 E CA 1.255 57.526 56.400 -0.214 0.000 0.801 243 E CB -0.200 29.517 29.700 0.029 0.000 0.743 243 E HN 0.480 nan 8.360 nan 0.000 0.453 244 G N 1.229 109.568 108.800 -0.768 0.000 2.440 244 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 244 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 244 G C 1.583 176.108 174.900 -0.625 0.000 1.154 244 G CA 1.047 45.315 45.100 -1.387 0.000 0.767 244 G HN 0.272 nan 8.290 nan 0.000 0.552 245 I N 1.570 121.947 120.570 -0.322 0.000 2.226 245 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 245 I C 3.181 179.181 176.117 -0.196 0.000 1.100 245 I CA 1.737 62.922 61.300 -0.192 0.000 1.374 245 I CB -0.534 37.402 38.000 -0.108 0.000 1.057 245 I HN 0.336 nan 8.210 nan 0.000 0.413 246 T N -0.972 113.448 114.554 -0.223 0.000 2.915 246 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 246 T C 1.966 176.552 174.700 -0.190 0.000 1.071 246 T CA 0.846 62.843 62.100 -0.172 0.000 1.132 246 T CB -0.337 68.445 68.868 -0.143 0.000 0.878 246 T HN 0.332 nan 8.240 nan 0.000 0.479 247 A N 1.737 124.361 122.820 -0.327 0.000 1.898 247 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 247 A C 2.629 180.128 177.584 -0.142 0.000 1.181 247 A CA 2.006 53.885 52.037 -0.263 0.000 0.620 247 A CB -1.518 17.173 19.000 -0.516 0.000 0.819 247 A HN 0.513 nan 8.150 nan 0.000 0.442 248 T N -0.168 114.289 114.554 -0.162 0.000 2.720 248 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 248 T C 1.594 176.262 174.700 -0.054 0.000 1.037 248 T CA 1.878 63.932 62.100 -0.076 0.000 1.144 248 T CB -0.431 68.394 68.868 -0.072 0.000 0.864 248 T HN 0.588 nan 8.240 nan 0.000 0.444 249 D N 0.476 120.834 120.400 -0.071 0.000 2.350 249 D HA 0.027 4.667 4.640 -0.000 0.000 0.216 249 D C 1.811 178.089 176.300 -0.037 0.000 0.968 249 D CA 0.261 54.231 54.000 -0.049 0.000 0.894 249 D CB -0.344 40.423 40.800 -0.055 0.000 0.909 249 D HN 0.334 nan 8.370 nan 0.000 0.520 250 L N -0.222 120.980 121.223 -0.034 0.000 2.261 250 L HA -0.100 4.240 4.340 -0.000 0.000 0.216 250 L C 2.246 179.111 176.870 -0.008 0.000 1.114 250 L CA 0.784 55.614 54.840 -0.017 0.000 0.777 250 L CB -0.240 41.823 42.059 0.006 0.000 0.910 250 L HN 0.030 nan 8.230 nan 0.000 0.440 251 R N 0.006 120.503 120.500 -0.005 0.000 2.285 251 R HA -0.061 4.279 4.340 -0.000 0.000 0.213 251 R C 0.905 177.202 176.300 -0.006 0.000 1.068 251 R CA 0.691 56.791 56.100 -0.000 0.000 1.004 251 R CB -0.125 30.177 30.300 0.003 0.000 0.873 251 R HN 0.449 nan 8.270 nan 0.000 0.467 252 N N 0.503 119.196 118.700 -0.012 0.000 2.177 252 N HA -0.016 4.724 4.740 -0.000 0.000 0.218 252 N C -0.208 175.293 175.510 -0.015 0.000 1.182 252 N CA -0.054 52.989 53.050 -0.013 0.000 0.882 252 N CB 0.148 38.626 38.487 -0.014 0.000 1.052 252 N HN 0.406 nan 8.380 nan 0.000 0.519 253 N N 0.000 118.689 118.700 -0.018 0.000 1.763 253 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 253 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 253 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 253 N HN 0.000 nan 8.380 nan 0.000 0.667